Pseudomonas fluorescens enhances biomass yield and ajmalicine production in Catharanthus roseus under water deficit stress

The effect of plant growth promoting rhizobacteria (PGPR) like Pseudomonas fluorescens on growth parameters and the production of ajmalicine were investigated in Catharanthus roseus under drought stress. The plants under pot culture were subjected to 10, 15 and 20 days interval drought (DID) stress and drought stress with Pseudomonas fluorescens at 1mgl(-1) and 1mgl(-1)Pseudomonas fluorescens alone from 30 days after planting (DAP) and regular irrigation was kept as control. The plants were uprooted on 41 DAS (10 DID), 46 DAS (15 DID) and 51 DAS (20 DID). Drought stress decreased the growth parameters and increased the ajmalicine content. But the treatment with Pseudomonas fluorescens enhanced the growth parameters under drought stress and partially ameliorated the drought induced growth inhibition by increasing the fresh and dry weights significantly. The ajmalicine content was again increased due to Pseudomonas fluorescens treatment to the drought stressed plants. From the results of this investigation, it can be concluded that, the seedling treatments of native PGPRs can be used as a good tool in the enhancement of biomass yield and alkaloid contents in medicinal plants, as it provides an eco-friendly approach and can be used as an agent in water deficit stress amelioration.     

Ultra-trace level determination of hydroquinone in waste photographic solutions by UV-vis spectrophotometry

A simpler UV-vis spectrophotometric method was investigated for hydroquinone (HQ) determination using KMnO₄ as oxidizing agent for conversion of HQ to p-benzoquinone (BQ) as well as signal enhancer. Various parameters such as analytical wavelength, stability time, temperature, pH, solvent effect and interference of chemicals were checked and parameters optimized by using 1 μg ml⁻¹ standard solution of HQ. Beer's Law was applicable in the range of 0.07-2 μg ml⁻¹ and 0.005-0.05 μg ml⁻¹ at 245.5 nm and at 262 nm for aqueous standard solutions of HQ with linear regression coefficient value of 0.9978 and 0.9843 and detection limit of 0.021 μg ml⁻¹ and 0.0016 μg ml⁻¹ HQ, respectively. Standard deviation of 1.7% and 2.4% was true for 1 μg ml⁻¹ and 0.03 μg ml⁻¹ HQ solution (n = 11) run at respective wavelengths. The method was successfully applied to dilute waste photographic developer samples for free HQ determination.     

2‐(2,1‐Benzoxazol‐3‐yl)‐3,5‐di­methoxy­phenol and 3‐phenyl‐2,1‐benzoxazole

The title compounds, C₁₅H₁₃NO₄, (I), and C₁₃H₉NO, (II), are produced, along with the corresponding anilines, by the reduction of the appropriate o‐nitro­benzo­phenones. In (I), the planar benz­isoxazole and phenol fragments are tilted relative to one another by a rotation of 53.02 (14)° about the bond joining them, and the mol­ecules are linked into chains by phenol O—H...N and phenyl C—H...O_oxazole hydrogen bonds. The cell of (II) (space group I2/c) contains eight mol­ecules in general positions, four more in the 2b sites, with twofold axial symmetry that induces a degree of disorder, and a further four as centrosymmetric pairs of complete mol­ecules, each with an occupancy of one‐half. The relative tilt of the planar fragments varies slightly from one mol­ecule to another but is much less than that in (I), ranging from 8.8 (8) to 12.58 (15)°.     

Synthesis of Novel Tritopic Hydrazone Ligands: Spectroscopy,Biological Activity,DFT, and Molecular Docking Studies

Polytopic organic ligands with hydrazone moiety are at the forefront of new drug research among many others due to their unique and versatile functionality and ease of strategic ligand design. Quantum chemical calculations of these polyfunctional ligands can be carried out in silico to determine the thermodynamic parameters. In this study two new tritopic dihydrazide ligands, N’2, N’6-bis[(1E)-1-(thiophen-2-yl) ethylidene] pyridine-2,6-dicarbohydrazide (L1) and N’2, N’6-bis[(1E)-1-(1H-pyrrol-2-yl) ethylidene] pyridine-2,6-dicarbohydrazide (L2) were successfully prepared by the condensation reaction of pyridine-2,6-dicarboxylic hydrazide with 2-acetylthiophene and 2-acetylpyrrole. The FT-IR, ¹H, and ¹³C NMR, as well as mass spectra of both L1 and L2, were recorded and analyzed. Quantum chemical calculations were performed at the DFT/B3LYP/cc-pvdz/6-311G+(d,p) level of theory to study the molecular geometry, vibrational frequencies, and thermodynamic properties including changes of ∆H, ∆S, and ∆G for both the ligands. The optimized vibrational frequency and (¹H and ¹³C) NMR obtained by B3LYP/cc-pvdz/6-311G+(d,p) showed good agreement with experimental FT-IR and NMR data. Frontier molecular orbital (FMO) calculations were also conducted to find the HOMO, LUMO, and HOMO–LUMO gaps of the two synthesized compounds. To investigate the biological activities of the ligands, L1 and L2 were tested using in vitro bioassays against some Gram-negative and Gram-positive bacteria and fungus strains. In addition, molecular docking was used to study the molecular behavior of L1 and L2 against tyrosinase from Bacillus megaterium. The outcomes revealed that both L1 and L2 can suppress microbial growth of bacteria and fungi with variable potency. The antibacterial activity results demonstrated the compound L2 to be potentially effective against Bacillus megaterium with inhibition zones of 12 mm while the molecular docking study showed the binding energies for L1 and L2 to be −7.7 and −8.8 kcal mol⁻¹, respectively, with tyrosinase from Bacillus megaterium.     

Thermodynamic Solubility Profile of Temozolomide in Different Commonly Used Pharmaceutical Solvents

The solubility parameters, and solution thermodynamics of temozolomide (TMZ) in 10 frequently used solvents were examined at five different temperatures. The maximum mole fraction solubility of TMZ was ascertained in dimethyl sulfoxide (1.35 × 10⁻²), followed by that in polyethylene glycol-400 (3.32 × 10⁻³) > Transcutol^® (2.89 × 10⁻³) > ethylene glycol (1.64 × 10⁻³) > propylene glycol (1.47 × 10⁻³) > H₂O (7.70 × 10⁻⁴) > ethyl acetate (5.44 × 10⁻⁴) > ethanol (1.80 × 10⁻⁴) > isopropyl alcohol (1.32 × 10⁻⁴) > 1-butanol (1.07 × 10⁻⁴) at 323.2 K. An analogous pattern was also observed for the other investigated temperatures. The quantitated TMZ solubility values were regressed using Apelblat and Van’t Hoff models and showed overall deviances of 0.96% and 1.33%, respectively. Apparent thermodynamic analysis indicated endothermic, spontaneous, and entropy-driven dissolution of TMZ in all solvents. TMZ solubility data may help to formulate dosage forms, recrystallize, purify, and extract/separate TMZ.     

Metaheuristic Algorithms Based on Compromise Programming for the Multi-Objective Urban Shipment Problem

The Vehicle Routing Problem (VRP) and its variants are found in many fields, especially logistics. In this study, we introduced an adaptive method to a complex VRP. It combines multi-objective optimization and several forms of VRPs with practical requirements for an urban shipment system. The optimizer needs to consider terrain and traffic conditions. The proposed model also considers customers’ expectations and shipper considerations as goals, and a common goal such as transportation cost. We offered compromise programming to approach the multi-objective problem by decomposing the original multi-objective problem into a minimized distance-based problem. We designed a hybrid version of the genetic algorithm with the local search algorithm to solve the proposed problem. We evaluated the effectiveness of the proposed algorithm with the Tabu Search algorithm and the original genetic algorithm on the tested dataset. The results show that our method is an effective decision-making tool for the multi-objective VRP and an effective solver for the new variation of VRP.     

Numerical Solutions of Variable Coefficient Higher-Order Partial Differential Equations Arising in Beam Models

In this work, an efficient and robust numerical scheme is proposed to solve the variable coefficients’ fourth-order partial differential equations (FOPDEs) that arise in Euler–Bernoulli beam models. When partial differential equations (PDEs) are of higher order and invoke variable coefficients, then the numerical solution is quite a tedious and challenging problem, which is our main concern in this paper. The current scheme is hybrid in nature in which the second-order finite difference is used for temporal discretization, while spatial derivatives and solutions are approximated via the Haar wavelet. Next, the integration and Haar matrices are used to convert partial differential equations (PDEs) to the system of linear equations, which can be handled easily. Besides this, we derive the theoretical result for stability via the Lax–Richtmyer criterion and verify it computationally. Moreover, we address the computational convergence rate, which is near order two. Several test problems are given to measure the accuracy of the suggested scheme. Computations validate that the present scheme works well for such problems. The calculated results are also compared with the earlier work and the exact solutions. The comparison shows that the outcomes are in good agreement with both the exact solutions and the available results in the literature.     

Synthesis,Molecular Docking,and Preclinical Evaluation of a New Succinimide Derivative for Cardioprotective,Hepatoprotective and Lipid-Lowering Effects

Cardiac and hepatotoxicities are major concerns in the development of new drugs. Better alternatives to other treatments are being sought to protect these vital organs from the toxicities of these pharmaceuticals. In this regard, a preclinical study is designed to investigate the histopathological effects of a new succinimide derivative (Comp-1) on myocardial and liver tissues, and the biochemical effects on selected cardiac biomarkers, hepatic enzymes, and lipid profiles. For this, an initially lethal/toxic dose was determined, followed by a grouping of selected albino rats into five groups (each group had n = 6). The control group received daily oral saline for 8 days. The 5-FU (5-Fluorouracil) group received oral saline daily for 8 days, added with the administration of a single dose of 5-FU (150 mg/kg I.P.) on day 5 of the study. The atenolol group received oral atenolol (20 mg/kg) for 8 days and 5-FU (150 mg/kg I.P.) on day 5 of the protocol. Similarly, two groups of rats treated with test compound (Comp-1) were administered with 5 mg/kg I.P. and 10 mg/kg I.P. for 8 days, followed by 5-FU (150 mg/kg I.P.) on day 5. Toxicity induced by 5-FU was manifested by increases in the serum creatinine kinase myocardial band (CK-MB), troponin I (cTnI) and lactate dehydrogenase (LDH), lipid profile, and selected liver enzymes, including ALP (alkaline phosphatase), ALT (alanine transaminase), AST (aspartate aminotransferase), BT (bilirubin total), and BD (direct bilirubin). These biomarkers were highly significantly decreased after the administration of the mentioned doses of the test compound (5 mg/kg and 10 mg/kg). Similarly, histological examination revealed cardiac and hepatic tissue toxicity by 5-FU. However, those toxic effects were also significantly recovered/improved after the administration of Comp-1 at the said doses. This derivative showed dose-dependent effects and was most effective at a dose of 10 mg/kg body weight. Binding energy data computed via docking simulations revealed that our compound interacts toward the human beta2-adrenergic G protein-coupled receptor (S = −7.89 kcal/mol) with a slight stronger affinity than the calcium channel T-type (S = −7.07 kcal/mol). In conclusion, the histological and biochemical results showed that the test compound (Comp-1) had prominent cardioprotective, hepatoprotective, and lipolytic effects against 5-FU-induced toxicity in the subjected animal model.     

A Paradigmatic Approach to Find the Valency-Based K-Banhatti and Redefined Zagreb Entropy for Niobium Oxide and a Metal–Organic Framework

Entropy is a thermodynamic function in chemistry that reflects the randomness and disorder of molecules in a particular system or process based on the number of alternative configurations accessible to them. Distance-based entropy is used to solve a variety of difficulties in biology, chemical graph theory, organic and inorganic chemistry, and other fields. In this article, the characterization of the crystal structure of niobium oxide and a metal–organic framework is investigated. We also use the information function to compute entropies by building these structures with degree-based indices including the K-Banhatti indices, the first redefined Zagreb index, the second redefined Zagreb index, the third redefined Zagreb index, and the atom-bond sum connectivity index.     

GGA and GGA + U Study of ThMn2Si2 and ThMn2Ge2 Compounds in a Body-Centered Tetragonal Ferromagnetic Phase

Our study used the full-potential linearized augmented plane waves (FP-LAPW) method to conduct a first-principles evaluation of the structural, electronic, and magnetic properties of ThMn₂X₂ (X = Si and Ge) compounds. To establish theoretical dependability with the currently available experimental results, computations for the structural findings of ternary intermetallic thorium (Th)-based compounds were achieved using the generalized gradient approximation in the scheme of Perdew–Burke–Ernzerhof (PBE–GGA) potential, while the generalized gradient approximation plus the Hubbard U (GGA + U) approach was employed to improve the electrical and magnetic properties. In contrast with both the paramagnetic (PM) and antiferromagnetic (AFM) phases, the ThMn₂X₂ compounds were optimized in a stable ferromagnetic (FM) phase, which was more suited for studying and analyzing magnetic properties. The electronic band structures (BS) and the density of state (DOS) were computed using the two PBE–GGA and GGA + U approximations. The thorium (Th)-based ThMn₂X₂ compound has full metallic character, due to the crossing and overlapping of bands across the Fermi level of energy, as well as the absence of a gap through both spin (up and down) channels. There was a significant hybridization between (Mn-d and (X = Si and Ge)-p states of conduction band with Th-f states in the valence band. The total magnetic moment of ThMn₂Si₂ in the ferromagnetic phase was 7.94534 μB, while for ThMn₂Ge₂ it was 8.73824 μB with a major contribution from the Mn atom. In addition, the ThMn₂Ge₂ compound’s total magnetic moment confirmed that it exhibits higher ferromagnetism than does the ThMn₂Si₂ compound.